(1R,2S,5S,8R,9R,16R,17S,18R,21S,24R,26S,27S)-5,16,21-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
PubChem CID: 162827760
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5S,8R,9R,16R,17S,18R,21S,24R,26S,27S)-5,16,21-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C28H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYWCWQGEUBMHHH-XLXSTTGISA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.854 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.464 |
| Compound Name | (1R,2S,5S,8R,9R,16R,17S,18R,21S,24R,26S,27S)-5,16,21-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5359294000000023 |
| Inchi | InChI=1S/C28H30O11/c1-22-10-16-24(3)28-18(22)19(31)27(39-28,36-11-26(22,35)20(32)37-16)17-13(7-8-25(28,34)21(33)38-24)23(2)12(9-14(17)29)5-4-6-15(23)30/h4,6,9,13-14,16-18,29,34-35H,5,7-8,10-11H2,1-3H3/t13-,14-,16-,17+,18+,22+,23+,24+,25-,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@H]7[C@@H](CC[C@]6(C(=O)O4)O)[C@@]8(C(=C[C@H]7O)CC=CC8=O)C)OC[C@@]2(C(=O)O3)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients